3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile

C14H18N2S — CID 84632570

IUPAC3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile
SMILESCC(C)c1ccc2c(c1)SCC(CCC#N)N2
InChIInChI=1S/C14H18N2S/c1-10(2)11-5-6-13-14(8-11)17-9-12(16-13)4-3-7-15/h5-6,8,10,12,16H,3-4,9H2,1-2H3
InChIKeyRDTKCNPLMFFMQA-UHFFFAOYSA-N
MW246.38 g/mol
LogP4.00
Rot. Bonds3

About 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile

3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile (PubChem CID 84632570) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile
PubChem CID84632570
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile
SMILESCC(C)c1ccc2c(c1)SCC(CCC#N)N2
InChIInChI=1S/C14H18N2S/c1-10(2)11-5-6-13-14(8-11)17-9-12(16-13)4-3-7-15/h5-6,8,10,12,16H,3-4,9H2,1-2H3
InChIKeyRDTKCNPLMFFMQA-UHFFFAOYSA-N
XLogP4.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

10H-Phenothiazine-3-carbonitrile
CID 97617
10H-Phenothiazine, 3,7-diisooctyl-
CID 168806
3-phenyl-3,4-dihydro-2H-1,4-benzothiazine hydrochloride
CID 16248223
1,1-dioxo-3-phenyl-3,4-dihydro-2H-1$l^{6},4-benzothiazine-2-carbonitrile
CID 15959326
3-phenyl-3,4-dihydro-2H-1,4-benzothiazine
CID 4962428
3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 24905663
10-[3-(Dimethylamino)-2-methylpropyl]phenothiazine-3-carbonitrile
CID 113917
7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 22735252
2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 22735321
(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 22954227
(2R,3R)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(3-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 59771317
(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 69886675

Frequently Asked Questions

What is the IUPAC name of 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile?
The IUPAC name of 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile (CID 84632570) is 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile.
What is the SMILES notation for 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile?
The canonical SMILES for 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile is CC(C)c1ccc2c(c1)SCC(CCC#N)N2.
What is the InChIKey of 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile?
The InChIKey is RDTKCNPLMFFMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-10(2)11-5-6-13-14(8-11)17-9-12(16-13)4-3-7-15/h5-6,8,10,12,16H,3-4,9H2,1-2H3.
What are the key properties of 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile?
3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile has a molecular weight of 246.38 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile is sourced from PubChem (CID 84632570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).